1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine-1,4-diium

C17H24FN3+2 — CID 7120164

IUPAC1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine-1,4-diium
SMILESCn1cccc1C[NH+]1CC[NH+](Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H22FN3/c1-19-8-2-3-17(19)14-21-11-9-20(10-12-21)13-15-4-6-16(18)7-5-15/h2-8H,9-14H2,1H3/p+2
InChIKeySRJVREYBKYZWJF-UHFFFAOYSA-P
MW289.40 g/mol
LogP-0.35
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine-1,4-diium

1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine-1,4-diium (PubChem CID 7120164) has the molecular formula C17H24FN3+2 and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine-1,4-diium
PubChem CID7120164
Molecular FormulaC17H24FN3+2
Molecular Weight289.40 g/mol
Exact Mass289.19
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine-1,4-diium
SMILESCn1cccc1C[NH+]1CC[NH+](Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H22FN3/c1-19-8-2-3-17(19)14-21-11-9-20(10-12-21)13-15-4-6-16(18)7-5-15/h2-8H,9-14H2,1H3/p+2
InChIKeySRJVREYBKYZWJF-UHFFFAOYSA-P
XLogP-0.35
TPSA13.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine-1,4-diium (CID 7120164) is 1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine-1,4-diium is Cn1cccc1C[NH+]1CC[NH+](Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine-1,4-diium?
The InChIKey is SRJVREYBKYZWJF-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H22FN3/c1-19-8-2-3-17(19)14-21-11-9-20(10-12-21)13-15-4-6-16(18)7-5-15/h2-8H,9-14H2,1H3/p+2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine-1,4-diium?
1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine-1,4-diium has a molecular weight of 289.40 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 7120164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).